Submission Details

EDJ-MED-036ae2e9
Molecule(s):
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)C1CC1

EDJ-MED-036ae2e9-1

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)C1CC1

CN(C)C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-2

CN(C)C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-3

CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)c1cnco1

EDJ-MED-036ae2e9-4

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)c1cnco1

N#CCNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-5

N#CCNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
O=C(CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12)NC1CC1

EDJ-MED-036ae2e9-6

O=C(CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12)NC1CC1

3-aminopyridine-like Check Availability on Manifold View
N#CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-7

N#CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
Cn1nccc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-8

Cn1nccc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CCO

EDJ-MED-036ae2e9-9

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CCO

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CC1CC1

EDJ-MED-036ae2e9-10

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CC1CC1

3-aminopyridine-like Check Availability on Manifold View
COCCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-11

COCCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-036ae2e9-12

N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

Tetrahydroisoquinoline-1-carboxylic acid P2 ring system. Analogues of successful compounds made in Tetrahydroisoquinoline-4-carboxylic acid. Compounds enumerated and overlaid onto Mpro-P0800_0A_bound . Ligands clashing with protein removed, then prioritised by heavy atom count, logP hydrogen bond donor count to make the simplest first.Batched into sets of 12: batch 2

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Thu, 02 Sep 2021 09:55:55 +0000